3-Isopropyl-2-(isopropylimino)-5-phenyl-1,3,5-thiadiazinan-4-one

Introduction

CAS No. :	69327-75-9	MDL No. :	MFCD24386852
Formula :	C15H21N3OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HSXMWAMNNUETHN-UHFFFAOYSA-N
M.W :	291.41	Pubchem ID :	12874370
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.8
TPSA :	61.21 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.34
Log Po/w (XLOGP3) :	4.11
Log Po/w (WLOGP) :	3.03
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	3.12

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.26
Solubility :	0.016 mg/ml ; 0.0000549 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.1
Solubility :	0.00231 mg/ml ; 0.00000791 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.57
Solubility :	0.0781 mg/ml ; 0.000268 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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